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PUBCHEM-ZINC06171077

 MMsINC code: MMs03579157
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N=Nc1c2c(n(CC(C)C)c1O)cccc
2
InChI:   InChI=1/C24H28N4O4S/c1-17(2)16-28-21-12-5-4-11-20(21)22(24(28)30)25-26-23(29)18-9-8-10-19(15-18)33(31,32)27-13-6-3-7-14-27/h4-5,8-12,15,17,30H,3,6-7,13-14,16H2,1-2H3/b26-25+

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Potential Energy
Epot(MMFF94)=89.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -5.14071  SlogP: 5.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457532  Sterimol/B1: 2.82258  Sterimol/B2: 2.8723  Sterimol/B3: 5.60735
  Sterimol/B4: 8.88456  Sterimol/L: 19.9623 
 
 Surface and Volume Properties
  Accessible surface: 748.88  Positive charged surface: 446.024  Negative charged surface: 296.999  Volume: 435.875
  Hydrophobic surface: 597.871  Hydrophilic surface: 151.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.